ChemSpider 2D Image | 6-Nitro-2-phenyl-4H-3,1-benzoxazin-4-one | C14H8N2O4

6-Nitro-2-phenyl-4H-3,1-benzoxazin-4-one

  • Molecular FormulaC14H8N2O4
  • Average mass268.224 Da
  • Monoisotopic mass268.048401 Da
  • ChemSpider ID496719

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4H-3,1-Benzoxazin-4-one, 6-nitro-2-phenyl- [ACD/Index Name]
6-Nitro-2-phenyl-4H-3,1-benzoxazin-4-on [German] [ACD/IUPAC Name]
6-Nitro-2-phenyl-4H-3,1-benzoxazin-4-one [ACD/IUPAC Name]
6-Nitro-2-phényl-4H-3,1-benzoxazin-4-one [French] [ACD/IUPAC Name]
6-Nitro-2-phenyl-benzo[d][1,3]oxazin-4-one
16062-68-3 [RN]
6-nitro-2-phenyl-3,1-benzoxazin-4-one
6-nitro-2-phenylbenzo[d]1,3-oxazin-4-one
AC1LC8DT
AGN-PC-0JT2YQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00431373 [DBID]
ZINC00366011 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 428.4±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 212.9±22.9 °C
Index of Refraction: 1.680
Molar Refractivity: 70.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.18
ACD/KOC (pH 5.5): 802.65
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.18
ACD/KOC (pH 7.4): 802.65
Polar Surface Area: 84 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 60.9±7.0 dyne/cm
Molar Volume: 186.3±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-008  (Modified Grain method)
    Subcooled liquid VP: 6.76E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  196.4
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.587 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.498E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -7.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6171
   Biowin2 (Non-Linear Model)     :   0.9289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5990  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5862  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1360
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2486
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.01E-005 Pa (6.76E-007 mm Hg)
  Log Koa (Koawin est  ): 9.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0333 
       Octanol/air (Koa) model:  0.000524 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.546 
       Mackay model           :  0.727 
       Octanol/air (Koa) model:  0.0402 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4356 E-12 cm3/molecule-sec
      Half-Life =     2.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.937 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.636 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6498
      Log Koc:  3.813 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.732 (BCF = 5.4)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.154E+006  hours   (4.808E+004 days)
    Half-Life from Model Lake : 1.259E+007  hours   (5.245E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0216          57.9         1000       
   Water     25.8            900          1000       
   Soil      74.1            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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